2-(4-acetamidophenyl)sulfanyl-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide

C29H33N5O4S — CID 16550849

IUPAC2-(4-acetamidophenyl)sulfanyl-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESCC(=O)Nc1ccc(SCC(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C29H33N5O4S/c1-20(35)31-23-12-14-24(15-13-23)39-19-25(36)33(17-16-21-8-4-2-5-9-21)26-27(30)34(29(38)32-28(26)37)18-22-10-6-3-7-11-22/h3,6-8,10-15H,2,4-5,9,16-19,30H2,1H3,(H,31,35)(H,32,37,38)
InChIKeyDXZQXYZAMOHRIA-UHFFFAOYSA-N
MW547.68 g/mol
LogP4.14
Rot. Bonds10

About 2-(4-acetamidophenyl)sulfanyl-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide

2-(4-acetamidophenyl)sulfanyl-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide (PubChem CID 16550849) has the molecular formula C29H33N5O4S and a molecular weight of 547.68 g/mol. Its IUPAC name is 2-(4-acetamidophenyl)sulfanyl-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-acetamidophenyl)sulfanyl-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
PubChem CID16550849
Molecular FormulaC29H33N5O4S
Molecular Weight547.68 g/mol
Exact Mass547.23
IUPAC Name2-(4-acetamidophenyl)sulfanyl-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESCC(=O)Nc1ccc(SCC(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C29H33N5O4S/c1-20(35)31-23-12-14-24(15-13-23)39-19-25(36)33(17-16-21-8-4-2-5-9-21)26-27(30)34(29(38)32-28(26)37)18-22-10-6-3-7-11-22/h3,6-8,10-15H,2,4-5,9,16-19,30H2,1H3,(H,31,35)(H,32,37,38)
InChIKeyDXZQXYZAMOHRIA-UHFFFAOYSA-N
XLogP4.14
TPSA130.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidophenyl)sulfanyl-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The IUPAC name of 2-(4-acetamidophenyl)sulfanyl-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide (CID 16550849) is 2-(4-acetamidophenyl)sulfanyl-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-(4-acetamidophenyl)sulfanyl-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The canonical SMILES for 2-(4-acetamidophenyl)sulfanyl-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide is CC(=O)Nc1ccc(SCC(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 2-(4-acetamidophenyl)sulfanyl-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The InChIKey is DXZQXYZAMOHRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4S/c1-20(35)31-23-12-14-24(15-13-23)39-19-25(36)33(17-16-21-8-4-2-5-9-21)26-27(30)34(29(38)32-28(26)37)18-22-10-6-3-7-11-22/h3,6-8,10-15H,2,4-5,9,16-19,30H2,1H3,(H,31,35)(H,32,37,38).
What are the key properties of 2-(4-acetamidophenyl)sulfanyl-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
2-(4-acetamidophenyl)sulfanyl-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide has a molecular weight of 547.68 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidophenyl)sulfanyl-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide is sourced from PubChem (CID 16550849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).